FMO DATABASE

FMODB ID: 72NYK

Calculation Name: 2CU6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CU6

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W28

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-616829.106918
FMO2-HF: Nuclear repulsion	582001.243014
FMO2-HF: Total energy	-34827.863904
FMO2-MP2: Total energy	-34930.536073

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.584	1.068	0.069	-1.405	-2.317	-0.001

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	GLU	-1	-0.747	-0.858	2.785	-0.751	2.158	0.062	-1.240	-1.732	-0.001
4	A	9	ALA	0	-0.004	-0.006	3.640	-1.116	-0.595	0.008	-0.120	-0.410	0.000
5	A	10	GLN	0	-0.033	-0.022	4.607	-0.352	-0.130	-0.001	-0.045	-0.175	0.000
6	A	11	ALA	0	0.043	0.029	6.564	0.155	0.155	0.000	0.000	0.000	0.000
7	A	12	TRP	0	0.011	-0.014	8.144	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	13	ALA	0	-0.017	-0.006	9.095	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.065	-0.035	9.920	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.021	0.008	12.563	0.004	0.004	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.848	-0.910	13.791	0.207	0.207	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.065	-0.028	15.499	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	18	VAL	0	-0.040	-0.015	17.166	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	19	TYR	0	-0.048	-0.014	19.343	0.022	0.022	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.760	-0.869	22.619	0.020	0.020	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.066	-0.049	25.507	0.003	0.003	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.921	-0.951	28.898	0.021	0.021	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.047	-0.028	27.445	0.003	0.003	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.034	-0.002	27.674	0.004	0.004	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.008	-0.012	23.503	0.002	0.002	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.746	-0.857	18.318	0.115	0.115	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.058	0.002	17.601	0.014	0.014	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.030	0.001	14.317	0.012	0.012	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.050	-0.043	16.973	0.032	0.032	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.033	0.022	19.859	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.022	0.021	20.208	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.062	-0.034	20.896	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.012	-0.005	14.637	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.087	-0.078	17.982	0.026	0.026	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.853	-0.917	14.359	0.186	0.186	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.028	-0.015	9.500	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	37	VAL	0	0.039	0.040	9.004	0.113	0.113	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.035	-0.018	5.775	-0.163	-0.163	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.942	-0.973	6.221	-0.475	-0.475	0.000	0.000	0.000	0.000
35	A	40	PRO	0	-0.033	0.002	7.277	0.104	0.104	0.000	0.000	0.000	0.000
36	A	41	PRO	0	-0.021	-0.004	10.213	0.023	0.023	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.793	0.863	11.800	0.279	0.279	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.009	0.002	10.525	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	44	TYR	0	-0.008	0.029	11.768	0.036	0.036	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.001	0.000	12.742	0.036	0.036	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.814	0.901	15.156	-0.106	-0.106	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.007	-0.001	18.078	0.023	0.023	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.020	-0.019	20.368	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.021	-0.016	23.717	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.010	-0.027	26.499	0.003	0.003	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.052	-0.017	28.600	0.001	0.001	0.000	0.000	0.000	0.000
47	A	52	PRO	0	-0.055	-0.019	30.826	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.015	0.003	31.742	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	54	CYS	0	-0.010	-0.010	30.270	0.001	0.001	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.026	0.024	29.434	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.049	-0.037	32.084	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	57	HIS	0	0.022	0.000	30.786	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.782	-0.883	25.278	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.033	-0.036	25.871	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.013	0.012	22.674	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.080	0.032	21.607	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.803	-0.879	20.787	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.032	-0.010	21.054	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	64	VAL	0	0.050	0.018	16.051	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.866	0.917	16.344	0.098	0.098	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.054	-0.036	16.984	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.008	0.015	14.959	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	68	LEU	0	0.069	0.027	11.023	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	69	SER	0	-0.047	-0.019	12.326	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.781	0.880	12.844	0.238	0.238	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.000	0.014	7.192	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.042	-0.037	7.310	0.073	0.073	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.017	0.013	8.475	-0.136	-0.136	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.036	-0.016	9.486	0.019	0.019	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.964	-0.984	12.177	-0.230	-0.230	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.901	-0.930	15.246	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.036	-0.028	14.034	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.892	-0.941	15.962	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.029	-0.042	16.645	0.005	0.005	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.915	-0.942	19.075	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.019	-0.006	21.105	0.016	0.016	0.000	0.000	0.000	0.000
77	A	82	THR	0	0.017	0.008	23.167	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	83	PHE	0	0.022	0.004	25.734	0.004	0.004	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.995	-0.961	26.716	0.039	0.039	0.000	0.000	0.000	0.000
80	A	85	PRO	0	-0.019	-0.022	23.922	0.003	0.003	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.065	0.034	26.386	0.001	0.001	0.000	0.000	0.000	0.000
82	A	87	TRP	0	0.036	0.016	24.650	0.004	0.004	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.030	-0.030	27.643	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.072	0.024	27.908	0.006	0.006	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.056	-0.021	28.231	0.005	0.005	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.825	0.929	23.407	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.019	0.015	23.092	0.010	0.010	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.022	-0.026	19.948	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.935	-0.975	22.162	0.124	0.124	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.732	0.873	17.497	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.065	-0.028	22.328	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)